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#$Date: 2016-03-23 16:31:59 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179382 $
#$URL: svn://www.crystallography.net/cod/cif/4/32/79/4327911.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_4327911
loop_
_publ_author_name
'Almudena Gallego'
'Oscar Castillo'
'Carlos J. Gómez-García'
'Félix Zamora'
'Salomé Delgado'
_publ_contact_author
;
 Salomé Delgado. Departamento de Química Inorgánica.
 Universidad Autónoma de Madrid, E-28049 Madrid, Spain
;
_publ_contact_author_email       salome.delgado@uam.es
_publ_contact_author_fax         '+34-914 974 833'
_publ_contact_author_phone       '+34-946 974 846'
_publ_section_title
;
 Electrical Conductivity and Luminescence in Coordination Polymers Based
 on Copper(I)-Halides and Sulfur-Pyrimidine Ligands
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              718
_journal_page_last               727
_journal_paper_doi               10.1021/ic202255w
_journal_volume                  51
_journal_year                    2012
_chemical_formula_moiety         'C8 H6 Br2 Cu N4 O S'
_chemical_formula_structural     'C8 H6 Br2 Cu N4 O S'
_chemical_formula_sum            'C8 H6 Br2 Cu N4 O S'
_chemical_formula_weight         429.59
_chemical_name_systematic
; 
di(mu-bromido)di(bromido)
bis[2-(pyrimidin-2-ylamino)-1,3-thiazole-4-carbaldehyde-k2N,N']
dicopper(II)
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 114.520(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.0317(3)
_cell_length_b                   9.8261(3)
_cell_length_c                   12.7639(4)
_cell_measurement_reflns_used    8950
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      71.17
_cell_measurement_theta_min      4.85
_cell_volume                     1144.70(6)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.973
_diffrn_measured_fraction_theta_max 0.973
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0356
_diffrn_reflns_av_sigmaI/netI    0.0287
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            8950
_diffrn_reflns_theta_full        71.16
_diffrn_reflns_theta_max         71.17
_diffrn_reflns_theta_min         4.85
_exptl_absorpt_coefficient_mu    12.495
_exptl_absorpt_correction_T_max  0.869
_exptl_absorpt_correction_T_min  0.656
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
Bruker (2008). SADABS, APEX2 and SAINT. 
Bruker AXS Inc., Madison, Wisconsin, USA.
;
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    2.493
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             820
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.06
_refine_diff_density_max         1.598
_refine_diff_density_min         -1.391
_refine_diff_density_rms         0.243
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.094
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     154
_refine_ls_number_reflns         2161
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.094
_refine_ls_R_factor_all          0.0527
_refine_ls_R_factor_gt           0.0463
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0782P)²+10.9742P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1347
_refine_ls_wR_factor_ref         0.1421
_reflns_number_gt                1914
_reflns_number_total             2161
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic202255w_si_001_1.cif
_cod_data_source_block           compound2
_cod_database_code               4327911
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
Cu1 Cu 0.49625(9) 0.17951(9) -0.00514(7) 0.0106(3) Uani 1 1 d .
Br1 Br 0.63528(9) -0.01502(8) 0.14855(7) 0.0262(3) Uani 1 1 d .
Br2 Br 0.65438(8) 0.21902(7) -0.10515(6) 0.0202(2) Uani 1 1 d .
C1 C 0.2023(7) 0.1386(7) 0.0006(5) 0.0157(13) Uani 1 1 d .
H1 H 0.2182 0.0459 -0.0122 0.019 Uiso 1 1 calc R
C2 C 0.0664(7) 0.1774(7) -0.0086(6) 0.0176(13) Uani 1 1 d .
H2 H -0.0110 0.1137 -0.0257 0.021 Uiso 1 1 calc R
C3 C 0.0477(7) 0.3144(7) 0.0082(6) 0.0166(13) Uani 1 1 d .
H3 H -0.0472 0.3456 -0.0038 0.020 Uiso 1 1 calc R
C4 C 0.2869(7) 0.3556(6) 0.0517(5) 0.0129(12) Uani 1 1 d .
C5 C 0.5404(7) 0.4352(6) 0.1256(5) 0.0119(12) Uani 1 1 d .
C6 C 0.7528(7) 0.3389(6) 0.1529(5) 0.0133(12) Uani 1 1 d .
H6 H 0.8160 0.2681 0.1507 0.016 Uiso 1 1 calc R
C7 C 0.8038(7) 0.4600(7) 0.2025(6) 0.0167(13) Uani 1 1 d .
C8 C 0.9527(7) 0.5107(7) 0.2481(6) 0.0174(14) Uani 1 1 d .
H8 H 1.0282 0.4511 0.2497 0.021 Uiso 1 1 calc R
O1 O 0.9857(5) 0.6255(5) 0.2843(4) 0.0261(11) Uani 1 1 d .
S1 S 0.66026(16) 0.56400(15) 0.19805(13) 0.0133(3) Uani 1 1 d .
N1 N 0.6021(6) 0.3246(5) 0.1055(4) 0.0123(10) Uani 1 1 d .
N2 N 0.3153(6) 0.2286(5) 0.0276(4) 0.0127(10) Uani 1 1 d .
N3 N 0.1557(6) 0.4030(5) 0.0401(5) 0.0141(11) Uani 1 1 d .
N4 N 0.3950(6) 0.4528(5) 0.0904(5) 0.0131(10) Uani 1 1 d .
H4 H 0.3666 0.5297 0.0922 0.016 Uiso 1 1 d .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu -1.9646 0.5888 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.6763 1.2805 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
N1 Cu1 N2 86.8(2) . .
N1 Cu1 Br1 176.26(15) . 3_655
N2 Cu1 Br1 93.44(15) . 3_655
N1 Cu1 Br2 89.19(16) . .
N2 Cu1 Br2 151.28(15) . .
Br1 Cu1 Br2 88.80(4) 3_655 .
N1 Cu1 Br1 91.68(15) . .
N2 Cu1 Br1 104.52(14) . .
Br1 Cu1 Br1 91.86(4) 3_655 .
Br2 Cu1 Br1 104.02(4) . .
N1 Cu1 Cu1 134.20(15) . 3_655
N2 Cu1 Cu1 103.35(15) . 3_655
Br1 Cu1 Cu1 49.33(3) 3_655 3_655
Br2 Cu1 Cu1 99.77(4) . 3_655
Br1 Cu1 Cu1 42.53(3) . 3_655
Cu1 Br1 Cu1 88.14(4) 3_655 .
N2 C1 C2 122.2(6) . .
N2 C1 H1 118.9 . .
C2 C1 H1 118.9 . .
C1 C2 C3 116.7(6) . .
C1 C2 H2 121.6 . .
C3 C2 H2 121.6 . .
N3 C3 C2 122.9(6) . .
N3 C3 H3 118.6 . .
C2 C3 H3 118.6 . .
N2 C4 N3 125.9(6) . .
N2 C4 N4 121.2(6) . .
N3 C4 N4 112.9(5) . .
N1 C5 N4 124.7(6) . .
N1 C5 S1 115.2(5) . .
N4 C5 S1 120.1(5) . .
C7 C6 N1 115.4(6) . .
C7 C6 H6 122.3 . .
N1 C6 H6 122.3 . .
C6 C7 C8 128.3(6) . .
C6 C7 S1 110.8(5) . .
C8 C7 S1 120.7(5) . .
O1 C8 C7 123.1(6) . .
O1 C8 H8 118.5 . .
C7 C8 H8 118.5 . .
C5 S1 C7 88.3(3) . .
C5 N1 C6 110.2(5) . .
C5 N1 Cu1 124.9(4) . .
C6 N1 Cu1 123.4(4) . .
C4 N2 C1 115.3(5) . .
C4 N2 Cu1 123.1(4) . .
C1 N2 Cu1 120.1(4) . .
C3 N3 C4 116.5(5) . .
C5 N4 C4 127.9(5) . .
C5 N4 H4 117.1 . .
C4 N4 H4 115.1 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cu1 N1 1.978(5) .
Cu1 N2 2.081(5) .
Cu1 Br1 2.3874(11) 3_655
Cu1 Br2 2.4448(11) .
Cu1 Br1 2.6788(12) .
Cu1 Cu1 3.5299(17) 3_655
Br1 Cu1 2.3874(11) 3_655
C1 N2 1.364(8) .
C1 C2 1.372(9) .
C1 H1 0.9500 .
C2 C3 1.388(10) .
C2 H2 0.9500 .
C3 N3 1.315(9) .
C3 H3 0.9500 .
C4 N2 1.344(8) .
C4 N3 1.346(8) .
C4 N4 1.374(8) .
C5 N1 1.327(8) .
C5 N4 1.347(8) .
C5 S1 1.727(6) .
C6 C7 1.345(9) .
C6 N1 1.383(8) .
C6 H6 0.9500 .
C7 C8 1.448(9) .
C7 S1 1.747(7) .
C8 O1 1.212(9) .
C8 H8 0.9500 .
N4 H4 0.8111 .
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
N4 H4 Br2 0.81 2.49 3.280(5) 165.0 3_665
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_4
N1 Cu1 Br1 Cu1 -178.82(16) . 3_655
N2 Cu1 Br1 Cu1 94.04(16) . 3_655
Br1 Cu1 Br1 Cu1 0.0 3_655 3_655
Br2 Cu1 Br1 Cu1 -89.23(4) . 3_655
N2 C1 C2 C3 1.5(10) . .
C1 C2 C3 N3 -5.1(10) . .
N1 C6 C7 C8 -172.9(6) . .
N1 C6 C7 S1 2.9(7) . .
C6 C7 C8 O1 174.9(7) . .
S1 C7 C8 O1 -0.5(10) . .
N1 C5 S1 C7 -0.6(5) . .
N4 C5 S1 C7 -178.4(5) . .
C6 C7 S1 C5 -1.3(5) . .
C8 C7 S1 C5 174.8(6) . .
N4 C5 N1 C6 180.0(6) . .
S1 C5 N1 C6 2.2(7) . .
N4 C5 N1 Cu1 13.1(9) . .
S1 C5 N1 Cu1 -164.7(3) . .
C7 C6 N1 C5 -3.3(8) . .
C7 C6 N1 Cu1 163.9(5) . .
N2 Cu1 N1 C5 -29.5(5) . .
Br2 Cu1 N1 C5 122.0(5) . .
Br1 Cu1 N1 C5 -134.0(5) . .
Cu1 Cu1 N1 C5 -135.1(4) 3_655 .
N2 Cu1 N1 C6 165.3(5) . .
Br2 Cu1 N1 C6 -43.2(5) . .
Br1 Cu1 N1 C6 60.8(5) . .
Cu1 Cu1 N1 C6 59.7(5) 3_655 .
N3 C4 N2 C1 -7.2(9) . .
N4 C4 N2 C1 173.9(6) . .
N3 C4 N2 Cu1 158.9(5) . .
N4 C4 N2 Cu1 -20.0(8) . .
C2 C1 N2 C4 4.2(9) . .
C2 C1 N2 Cu1 -162.4(5) . .
N1 Cu1 N2 C4 33.1(5) . .
Br1 Cu1 N2 C4 -143.2(5) 3_655 .
Br2 Cu1 N2 C4 -49.4(7) . .
Br1 Cu1 N2 C4 124.0(5) . .
Cu1 Cu1 N2 C4 167.8(4) 3_655 .
N1 Cu1 N2 C1 -161.5(5) . .
Br1 Cu1 N2 C1 22.2(5) 3_655 .
Br2 Cu1 N2 C1 116.0(4) . .
Br1 Cu1 N2 C1 -70.6(5) . .
Cu1 Cu1 N2 C1 -26.7(5) 3_655 .
C2 C3 N3 C4 2.6(10) . .
N2 C4 N3 C3 4.0(9) . .
N4 C4 N3 C3 -177.1(6) . .
N1 C5 N4 C4 15.5(10) . .
S1 C5 N4 C4 -166.8(5) . .
N2 C4 N4 C5 -10.7(10) . .
N3 C4 N4 C5 170.4(6) . .
